N,N-diethyl-3-[4-[(2R)-1-methoxypropan-2-yl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzenesulfonamide

C16H24N4O3S2 — CID 2376066

IUPACN,N-diethyl-3-[4-[(2R)-1-methoxypropan-2-yl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2n[nH]c(=S)n2[C@H](C)COC)c1
InChIInChI=1S/C16H24N4O3S2/c1-5-19(6-2)25(21,22)14-9-7-8-13(10-14)15-17-18-16(24)20(15)12(3)11-23-4/h7-10,12H,5-6,11H2,1-4H3,(H,18,24)/t12-/m1/s1
InChIKeyIRTUJKXUSUMDAJ-GFCCVEGCSA-N
MW384.53 g/mol
LogP2.85
Rot. Bonds8

About N,N-diethyl-3-[4-[(2R)-1-methoxypropan-2-yl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzenesulfonamide

N,N-diethyl-3-[4-[(2R)-1-methoxypropan-2-yl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzenesulfonamide (PubChem CID 2376066) has the molecular formula C16H24N4O3S2 and a molecular weight of 384.53 g/mol. Its IUPAC name is N,N-diethyl-3-[4-[(2R)-1-methoxypropan-2-yl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-3-[4-[(2R)-1-methoxypropan-2-yl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzenesulfonamide
PubChem CID2376066
Molecular FormulaC16H24N4O3S2
Molecular Weight384.53 g/mol
Exact Mass384.13
IUPAC NameN,N-diethyl-3-[4-[(2R)-1-methoxypropan-2-yl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2n[nH]c(=S)n2[C@H](C)COC)c1
InChIInChI=1S/C16H24N4O3S2/c1-5-19(6-2)25(21,22)14-9-7-8-13(10-14)15-17-18-16(24)20(15)12(3)11-23-4/h7-10,12H,5-6,11H2,1-4H3,(H,18,24)/t12-/m1/s1
InChIKeyIRTUJKXUSUMDAJ-GFCCVEGCSA-N
XLogP2.85
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.53
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[4-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
CID 98071321
2-[[5-[3-(diethylsulfamoyl)phenyl]-4-(1-methoxypropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 42976824
N-[(4-chlorophenyl)methyl]-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 98420202
N-[(4-chlorophenyl)methyl]-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-[(2S)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 98420201
4-(1-methylsulfinylpropan-2-yl)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 113486553
4-(5-methylhexan-2-yl)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 63927545
3-amino-4-(1-methoxypropan-2-yl)-1H-1,2,4-triazole-5-thione
CID 64573015
3-[5-[(1R)-1-cyanoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
CID 7650150
N,N-diethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)benzenesulfonamide
CID 13409705
5-(diethylsulfamoyl)-2-methoxy-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 56577421
4-ethyl-3-[3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]-1H-1,2,4-triazole-5-thione
CID 57386483
3-(4-amino-5-propylsulfanyl-1,2,4-triazol-3-yl)-N,N-diethylbenzenesulfonamide
CID 24604083

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[4-[(2R)-1-methoxypropan-2-yl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzenesulfonamide?
The IUPAC name of N,N-diethyl-3-[4-[(2R)-1-methoxypropan-2-yl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzenesulfonamide (CID 2376066) is N,N-diethyl-3-[4-[(2R)-1-methoxypropan-2-yl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-3-[4-[(2R)-1-methoxypropan-2-yl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzenesulfonamide?
The canonical SMILES for N,N-diethyl-3-[4-[(2R)-1-methoxypropan-2-yl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzenesulfonamide is CCN(CC)S(=O)(=O)c1cccc(-c2n[nH]c(=S)n2[C@H](C)COC)c1.
What is the InChIKey of N,N-diethyl-3-[4-[(2R)-1-methoxypropan-2-yl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzenesulfonamide?
The InChIKey is IRTUJKXUSUMDAJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H24N4O3S2/c1-5-19(6-2)25(21,22)14-9-7-8-13(10-14)15-17-18-16(24)20(15)12(3)11-23-4/h7-10,12H,5-6,11H2,1-4H3,(H,18,24)/t12-/m1/s1.
What are the key properties of N,N-diethyl-3-[4-[(2R)-1-methoxypropan-2-yl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzenesulfonamide?
N,N-diethyl-3-[4-[(2R)-1-methoxypropan-2-yl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzenesulfonamide has a molecular weight of 384.53 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[4-[(2R)-1-methoxypropan-2-yl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 2376066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).